Molecule

ID:44433

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈F₃NO₄
Molecular Mass
345.3136296
Exact Mass
345.11879272
Charge
0
InChI
InChI=1S/C16H18F3NO4/c1-15(14(23)24-3)8-10(13(21)22)12(20(15)2)9-6-4-5-7-11(9)16(17,18)19/h4-7,10,12H,8H2,1-3H3,(H,21,22)
InChIKey
LUVKCSBCHJGBRC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(C)CC(C(N1C)c1ccccc1C(F)(F)F)C(=O)O
Isomeric Smiles
c1ccc(c(c1)C1N(C(CC1C(=O)O)(C(=O)OC)C)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.4092793
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5314577
LogD (pH = 7.4)
-0.15312505
Log P
0.54568064
Molar Refractivity
79.1838
Polarizability
30.214735
Polar Surface Area
66.84
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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